4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine

C40H21FN2OS2 — CID 138736622

IUPAC4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
SMILESFc1ccc2c(c1)sc1cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5oc6ccccc6c5c4)n3)ccc12
InChIInChI=1S/C40H21FN2OS2/c41-25-12-15-30-29-14-10-24(19-38(29)46-39(30)20-25)40-42-32(22-11-16-35-31(17-22)26-5-1-3-7-34(26)44-35)21-33(43-40)23-9-13-28-27-6-2-4-8-36(27)45-37(28)18-23/h1-21H
InChIKeyRGFRHBIGBQLUAI-UHFFFAOYSA-N
MW628.75 g/mol
LogP12.25
Rot. Bonds3

About 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine

4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine (PubChem CID 138736622) has the molecular formula C40H21FN2OS2 and a molecular weight of 628.75 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
PubChem CID138736622
Molecular FormulaC40H21FN2OS2
Molecular Weight628.75 g/mol
Exact Mass628.11
IUPAC Name4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine
SMILESFc1ccc2c(c1)sc1cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5oc6ccccc6c5c4)n3)ccc12
InChIInChI=1S/C40H21FN2OS2/c41-25-12-15-30-29-14-10-24(19-38(29)46-39(30)20-25)40-42-32(22-11-16-35-31(17-22)26-5-1-3-7-34(26)44-35)21-33(43-40)23-9-13-28-27-6-2-4-8-36(27)45-37(28)18-23/h1-21H
InChIKeyRGFRHBIGBQLUAI-UHFFFAOYSA-N
XLogP12.25
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine (CID 138736622) is 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine is Fc1ccc2c(c1)sc1cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)cc(-c4ccc5oc6ccccc6c5c4)n3)ccc12.
What is the InChIKey of 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine?
The InChIKey is RGFRHBIGBQLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21FN2OS2/c41-25-12-15-30-29-14-10-24(19-38(29)46-39(30)20-25)40-42-32(22-11-16-35-31(17-22)26-5-1-3-7-34(26)44-35)21-33(43-40)23-9-13-28-27-6-2-4-8-36(27)45-37(28)18-23/h1-21H.
What are the key properties of 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine?
4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine has a molecular weight of 628.75 g/mol, XLogP of 12.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-6-dibenzothiophen-3-yl-2-(7-fluorodibenzothiophen-3-yl)pyrimidine is sourced from PubChem (CID 138736622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).